Molecule ID: mol11883
SMILES: CCC(CC(=O)O)(C(=O)OC)c1ccc([N+](=O)[O-])cc1
InChI: InChI=1S/C13H15NO6/c1-3-13(8-11(15)16,12(17)20-2)9-4-6-10(7-5-9)14(18)19/h4-7H,3,8H2,1-2H3,(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.29 | QSARToolbox | 0 » -1 |
| 4.29 | IUPAC digitized pKa | 0 » -1 |
| 4.29 | OCHEM | 0 » -1 |